Summary

IMPPAT Phytochemical identifier: IMPHY004646

Phytochemical name: Vomifoliol

Synonymous chemical names:
(+)-vomifoliol, blumenol a, vomifoliol, vomifoliol (or) blumenol a

External chemical identifiers:
CID:5280462, ChEMBL:CHEMBL463088, ChEBI:49164, ZINC:ZINC000004095719, FDASRS:P86438KC5J, SureChEMBL:SCHEMBL1243896, MolPort-003-804-175

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Chemical structure information

SMILES:
C[C@H](/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)O

InChI:
InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1

InChIKey:
KPQMCAKZRXOZLB-KOIHBYQTSA-N

DeepSMILES:
C[C@H]/C=C/[C@@]O)C=CC=O)CC6C)C)))))C)))))O

Functional groups:
C/C=C/C, CC(=O)C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 3.112

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Chemical structure download